Gaussian 09 GINC-KIMIK2156 CBGUSER 000000649 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.05499999999999 0 1 AuxInfo=1/0/N:6,5,7,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCCC3C3HHHHHH/rB:;;;s3;s5;s1s4s6;s2s3s4;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9102.inp" -scrdir="/scratch/" chk=000000649.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 5 8 13 7 8 14 6 9 10 7 11 12 1.2294 1.2315 1.4459 1.3855 1.0153 1.3926 1.3984 1.0163 1.5142 1.0957 1.094 1.5111 1.0947 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 5 8 7 7 8 3 3 3 6 6 9 5 5 5 7 7 11 1 1 4 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 13 13 8 14 14 6 9 10 9 10 10 7 11 12 11 12 12 4 6 6 3 4 4 121.8281 118.8394 118.5593 127.0528 116.418 116.4512 110.672 107.1786 108.199 110.8463 111.1782 108.6328 110.6608 110.1556 110.6934 109.2432 107.5433 108.4733 123.5372 122.0263 114.3115 122.7624 122.4895 114.7442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 8 8 8 13 13 13 5 5 13 13 8 8 14 14 7 7 14 14 3 3 3 9 9 9 10 10 10 5 5 11 11 12 12 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 9 10 6 9 10 2 4 2 4 1 6 1 6 2 3 2 3 7 11 12 7 11 12 7 11 12 1 4 1 4 1 4 41.3179 -79.6631 163.3578 -148.903 90.116 -26.8631 170.7447 -9.9638 0.938 -179.7706 -179.473 -3.4704 -2.8201 173.1825 168.6219 -10.6717 -8.03 172.6764 -51.838 -172.7432 67.2925 66.943 -53.9622 -173.9265 -172.1145 66.9803 -52.984 -149.1971 34.7329 -27.752 156.178 89.7863 -86.2837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 81 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 9502 LenC2= 1786 LenP2D= 6909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.52D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.01285 0.01322 0.01715 0.01755 0.02312 0.03792 0.04495 0.04920 0.05632 0.06266 0.09251 0.09517 0.10425 0.12144 0.15383 0.15813 0.19794 0.21714 0.23196 0.24011 0.25227 0.30154 0.30915 0.34116 0.34225 0.34353 0.34825 0.37789 0.42492 0.44676 0.45053 0.45384 0.47143 0.81133 0.91008 RFO step: Lambda=-1.43250101D-06. 1 2 3 0.00148969 0.00000227 0.00000000 0.00000514 0.00000462 0.00000462 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.37900 2.38446 2.78742 2.61318 1.92757 2.65624 2.69916 1.93678 2.91266 2.09695 2.08471 2.88874 2.08179 2.09188 2.14298 2.10310 2.01449 2.22426 2.04783 2.00551 1.91472 1.93141 1.89863 1.91663 1.92193 1.88021 1.95422 1.94061 1.92230 1.88491 1.87921 1.87986 2.12021 2.16868 1.99390 2.17685 2.11329 1.99301 0.73789 -1.37961 2.84123 -2.64110 1.52459 -0.53776 2.94547 -0.20334 0.03016 -3.11865 -3.09005 0.02223 -0.06827 3.04401 2.91755 -0.21712 -0.10670 3.04182 -0.86764 -2.97792 1.22280 1.25872 -0.85156 -2.93402 -2.95679 1.21611 -0.86635 -2.63852 0.53332 -0.49629 2.67555 1.52916 -1.58219 -0.00009 -0.00021 0.00006 0.00022 0.00005 0.00004 -0.00002 0.00010 0.00006 0.00011 0.00002 0.00014 0.00003 0.00010 -0.00001 -0.00002 0.00003 0.00008 -0.00007 -0.00001 0.00001 0.00003 -0.00010 -0.00002 0.00010 -0.00002 -0.00002 0.00003 0.00007 -0.00004 -0.00001 -0.00002 -0.00003 0.00007 -0.00004 -0.00007 0.00011 -0.00005 -0.00004 -0.00005 0.00002 -0.00005 -0.00006 0.00001 -0.00016 0.00011 -0.00014 0.00013 0.00011 0.00000 0.00010 0.00000 0.00016 -0.00009 0.00017 -0.00009 -0.00006 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00005 0.00002 -0.00004 0.00007 -0.00004 0.00007 -0.00010 0.00001 0.00035 0.00041 -0.00010 -0.00062 0.00006 -0.00008 0.00029 -0.00006 -0.00017 -0.00022 0.00001 -0.00034 0.00006 -0.00005 0.00019 0.00020 -0.00043 -0.00045 0.00053 -0.00014 -0.00008 0.00028 0.00021 -0.00019 -0.00055 0.00034 -0.00023 -0.00002 -0.00041 -0.00011 0.00073 0.00008 -0.00019 -0.00007 0.00019 0.00032 -0.00035 0.00007 -0.00049 -0.00037 -0.00108 -0.00085 -0.00073 -0.00144 -0.00196 0.00135 -0.00169 0.00162 0.00334 0.00021 0.00250 -0.00063 0.00194 -0.00124 0.00273 -0.00045 -0.00048 -0.00017 0.00001 -0.00031 0.00000 0.00018 -0.00035 -0.00004 0.00014 -0.00260 0.00064 -0.00285 0.00039 -0.00243 0.00081 -0.00044 -0.00064 0.00031 0.00102 -0.00005 -0.00025 -0.00034 0.00014 0.00026 0.00040 -0.00001 0.00044 -0.00003 0.00013 -0.00012 -0.00073 0.00049 0.00049 -0.00064 0.00005 0.00022 -0.00019 -0.00065 0.00024 0.00087 -0.00051 0.00067 -0.00019 0.00121 -0.00032 -0.00098 -0.00048 0.00048 -0.00032 -0.00019 -0.00053 0.00051 0.00003 -0.00109 -0.00142 -0.00029 -0.00284 -0.00317 -0.00203 -0.00163 0.00039 0.00018 0.00220 0.00222 0.00115 0.00120 0.00013 0.00145 -0.00049 0.00249 0.00055 0.00139 0.00148 0.00141 0.00146 0.00155 0.00148 0.00151 0.00160 0.00153 -0.00254 -0.00146 -0.00258 -0.00149 -0.00381 -0.00272 -0.00009 -0.00024 0.00021 0.00041 0.00002 -0.00033 -0.00005 0.00007 0.00008 0.00018 0.00000 0.00009 0.00002 0.00008 0.00007 -0.00054 0.00006 0.00004 -0.00012 -0.00009 0.00014 0.00009 -0.00044 0.00005 0.00033 -0.00018 0.00043 -0.00021 0.00080 -0.00043 -0.00025 -0.00040 0.00029 -0.00039 -0.00002 -0.00022 0.00015 0.00009 -0.00159 -0.00180 -0.00137 -0.00369 -0.00390 -0.00347 -0.00359 0.00174 -0.00151 0.00382 0.00556 0.00135 0.00370 -0.00050 0.00339 -0.00173 0.00521 0.00010 0.00092 0.00131 0.00142 0.00115 0.00155 0.00166 0.00116 0.00156 0.00167 -0.00515 -0.00082 -0.00542 -0.00110 -0.00624 -0.00192 2.37891 2.38422 2.78764 2.61359 1.92759 2.65591 2.69911 1.93686 2.91274 2.09713 2.08471 2.88884 2.08182 2.09196 2.14305 2.10256 2.01455 2.22430 2.04771 2.00542 1.91485 1.93150 1.89820 1.91668 1.92226 1.88003 1.95465 1.94040 1.92310 1.88448 1.87896 1.87946 2.12049 2.16828 1.99388 2.17664 2.11344 1.99310 0.73630 -1.38141 2.83986 -2.64479 1.52069 -0.54123 2.94188 -0.20160 0.02865 -3.11483 -3.08449 0.02359 -0.06456 3.04351 2.92094 -0.21884 -0.10149 3.04191 -0.86673 -2.97661 1.22422 1.25987 -0.85001 -2.93237 -2.95563 1.21767 -0.86468 -2.64367 0.53250 -0.50172 2.67445 1.52292 -1.58410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000079 0.006665 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.348010e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 5 8 13 7 8 14 6 9 10 7 11 12 1.2589 1.2618 1.475 1.3828 1.02 1.4056 1.4283 1.0249 1.5413 1.1097 1.1032 1.5287 1.1016 1.107 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 5 8 7 7 8 3 3 3 6 6 9 5 5 5 7 7 11 1 1 4 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 13 13 8 14 14 6 9 10 9 10 10 7 11 12 11 12 12 4 6 6 3 4 4 122.7836 120.4986 115.4219 127.4408 117.3318 114.9075 109.7052 110.6614 108.7836 109.8147 110.1187 107.728 111.9685 111.1887 110.1399 107.9974 107.671 107.708 121.479 124.256 114.2418 124.7245 121.0829 114.1913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 8 8 8 13 13 13 5 5 13 13 8 8 14 14 7 7 14 14 3 3 3 9 9 9 10 10 10 5 5 11 11 12 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 9 10 6 9 10 2 4 2 4 1 6 1 6 2 3 2 3 7 11 12 7 11 12 7 11 12 1 4 1 4 1 42.278 -79.0459 162.7905 -151.3238 87.3524 -30.8112 168.7631 -11.6505 1.7282 -178.6854 -177.0466 1.2737 -3.9113 174.409 167.1632 -12.4399 -6.1137 174.2833 -49.7122 -170.6224 70.0612 72.1195 -48.7907 -168.107 -169.4116 69.6782 -49.6381 -151.1762 30.5569 -28.4355 153.2977 87.6142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:6,5,7,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCCC3C3HHHHHH/rB:;;;s3;s5;s1s4s6;s2s3s4;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;; 0.000000 4.613435 0.000000 4.056766 2.298459 0.000000 2.311405 2.307044 2.344605 0.000000 3.592559 3.607540 1.445922 2.742275 0.000000 2.401084 4.084988 2.435055 2.440347 1.514248 0.000000 1.229433 3.603107 2.829851 1.392587 2.488160 1.511069 0.000000 3.616231 1.231523 1.385484 1.398443 2.474515 2.870200 2.498363 0.000000 3.763041 3.951906 2.055955 3.035936 1.095653 2.161994 2.802495 2.879265 0.000000 4.490738 4.362290 2.067730 3.769136 1.093970 2.164864 3.444321 3.339394 1.778522 0.000000 2.572476 5.116979 3.378373 3.325271 2.152582 1.094682 2.138222 3.888556 2.463924 2.550606 0.000000 2.896191 4.291591 2.761965 2.891750 2.160435 1.096127 2.117390 3.190311 3.072280 2.471409 1.777706 0.000000 5.071185 2.541435 1.015300 3.272056 2.130202 3.325366 3.843336 2.072529 2.644759 2.325543 4.208949 3.524768 0.000000 2.527022 2.519613 3.254558 1.016262 3.744846 3.361381 2.057038 2.062649 3.934472 4.782320 4.158778 3.760618 4.103608 0.000000 3.5454519 1.9253954 1.2926828 -10.02671 -9.96035 -9.92719 -1.00160 -0.98279 -0.89288 -0.85334 -0.73407 -0.63864 -0.61363 -0.55587 -0.49979 -0.47354 -0.46332 -0.41754 -0.40247 -0.39483 -0.38182 -0.36592 -0.35588 -0.33266 -0.25605 -0.24024 -0.22931 -0.22010 -0.06044 0.00916 0.04361 0.07603 0.08791 0.09429 0.11987 0.13320 0.14886 0.15203 0.16555 0.18695 0.22377 0.22854 0.23833 0.25836 0.27030 0.28097 0.30586 0.33598 0.33827 0.35007 0.35967 0.39513 0.40492 0.45042 0.48081 0.50330 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0.00040 -0.00712 0.03489 -0.00301 -0.04518 -0.04868 -0.02430 -0.09649 -0.01789 -0.04628 0.01129 -0.02808 -0.08836 0.02888 -0.00528 -0.00642 -0.01938 0.01123 -0.02431 0.07950 -0.09478 0.68551 1.60259 0.52684 0.53815 -0.31931 -0.36048 -0.50966 -0.35197 -0.15895 -0.30766 -0.20175 0.18248 0.24081 0.40204 0.63498 0.27099 0.57619 0.08987 0.34609 -0.33863 0.39488 0.20954 -0.25829 0.21349 -0.07368 -0.13473 0.20899 -0.25935 0.33495 -0.28190 -0.21937 -0.02840 -0.03076 0.72581 0.62125 -1.27017 1.53434 -1.60780 -0.57777 -0.05332 -0.50184 -1.35283 0.21647 0.68454 -0.53505 -0.34612 -0.08265 -0.12849 0.73602 -0.78060 0.08757 -0.08528 -0.02300 -0.02555 -0.07183 -0.02821 -0.02851 0.04214 -0.00134 0.00507 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13248 0.85920 0.97558 0.83697 1.12066 1.26054 1.01397 0.26621 0.37337 0.35913 1.13246 0.85925 0.97150 0.83443 1.10675 1.23958 1.05976 0.27171 0.38468 0.38208 1.15907 0.83131 0.82202 0.67100 0.98346 0.95304 1.20659 0.14950 0.10347 0.47033 1.15915 0.83109 0.83503 0.68522 0.97561 1.00807 1.16048 0.02118 0.22474 0.46973 1.17424 0.81433 0.73318 0.61099 0.80710 0.91363 0.94892 0.04504 0.15757 0.20417 1.17418 0.81422 0.73046 0.61272 0.92176 0.86953 0.93120 0.11677 0.09240 0.19727 1.17452 0.81414 0.79609 0.21679 0.84797 0.91589 0.73442 0.05954 0.13237 0.15161 1.17441 0.81449 0.79397 0.10120 0.86909 0.87034 0.79172 0.10063 0.14490 0.15201 0.51884 0.24111 0.51838 0.24549 0.50963 0.24003 0.51014 0.22912 0.49180 0.16754 0.48615 0.15561 -0.0049 4.2828 0.1139 4.2843 -61.3166 -40.7720 -45.6024 -1.6204 -1.2807 -0.5185 -12.0863 8.4584 3.6279 -1.6204 -1.2807 -0.5185 -5.8059 -3.9754 -0.5733 -4.2899 30.1659 -0.5135 1.3797 -2.7958 0.9982 1.3317 -734.8693 -347.8566 -63.0678 -16.2105 -0.7770 -12.2928 -5.1650 0.2977 0.2955 -180.7140 -115.5640 -76.7307 -0.6319 -0.1699 0.6564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:6,5,7,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCCC3C3HHHHHH/rB:;;;s3;s5;s1s4s6;s2s3s4;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;; 0.000000 4.659548 0.000000 4.120855 2.343554 0.000000 2.325661 2.343765 2.360329 0.000000 3.694588 3.680744 1.475041 2.779547 0.000000 2.467420 4.160731 2.466691 2.465164 1.541315 0.000000 1.258912 3.657220 2.864801 1.405620 2.544661 1.528658 0.000000 3.669275 1.261802 1.382837 1.428335 2.509361 2.913355 2.541070 0.000000 3.898490 4.074700 2.135921 3.117300 1.109659 2.183239 2.896134 2.968314 0.000000 4.586426 4.447493 2.107293 3.808337 1.103182 2.182290 3.490421 3.378390 1.787137 0.000000 2.628207 5.189154 3.425830 3.335184 2.194695 1.101638 2.142672 3.930697 2.468645 2.601262 0.000000 2.953937 4.410110 2.807081 2.957771 2.185402 1.106975 2.142316 3.268162 3.094669 2.461215 1.783495 0.000000 5.138904 2.542287 1.020028 3.276464 2.177936 3.380550 3.882765 2.040520 2.729632 2.408184 4.289404 3.595058 0.000000 2.539728 2.518225 3.267612 1.024900 3.792124 3.401054 2.085447 2.079331 4.032164 4.830388 4.183046 3.839001 4.093693 0.000000 3.3957641 1.8801494 1.2514729 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 9502 LenC2= 1784 LenP2D= 6867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.13D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -415.273384588534 -415.080659445780 0.192725142754 -415.430006200250 -0.349346754471 -415.501452750672 -0.071446550422 -415.505708551139 -0.004255800467 -415.507417645614 -0.001709094475 -415.507679678703 -0.000262033088 -415.507697792941 -0.000018114239 -415.507699982515 -0.000002189573 -415.507638985295 0.000060997220 -415.507639020504 -0.000000035210 -415.507639111316 -0.000000090811 -415.507639150704 -0.000000039389 -415.507639166717 -0.000000016013 -415.507639167592 -0.000000000875 -415.507639167608 -0.000000000016 -415.507639167610 -0.000000000002 -415.507639168 17 4.141886697473e+02 -1.725896886526e+03 5.195165444253e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113749. IVT= 45626 IEndB= 45626 NGot= 2818572288 MDV= 2809373882 LenX= 2809373882 LenY= 2809364977 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93945674e-03 1.68496554e+00 4.48120755e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 7 6 6 6 6 1 1 1 1 1 1 0.032886793 -0.028629170 0.006110452 -0.036053246 -0.027776950 -0.001939195 -0.003694489 -0.006252840 -0.007670329 0.011782273 -0.006951426 0.004838435 -0.003159320 0.009981746 0.005385208 0.000708062 0.004589395 0.001978652 -0.014219783 0.022570114 -0.008467268 0.004816918 0.031762641 -0.002260932 0.008196790 0.005226110 0.009248662 0.001833174 0.006539097 -0.000618192 0.004965407 -0.000738166 0.000142525 0.000127498 0.001757992 -0.006881897 -0.005544218 -0.004698866 -0.000618655 -0.002645859 -0.007379679 0.000752534 0.036053246 0.012665887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -415.514294444949 -415.514322480081 -0.000028035132 -415.514320419551 0.000002060530 -415.514322923878 -0.000002504327 -415.514322962085 -0.000000038207 -415.514322976842 -0.000000014757 -415.514322977580 -0.000000000738 -415.514322977709 -0.000000000130 -415.514322977735 -0.000000000026 -415.514322977732 0.000000000003 -415.514322978 10 4.136911636719e+02 -1.714219996948e+03 5.140135211779e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113749. IVT= 45626 IEndB= 45626 NGot= 2818572288 MDV= 2809373882 LenX= 2809373882 LenY= 2809364977 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760925 -18.749574 -14.053863 -14.045996 -10.047635 -10.029984 -9.971363 -9.935724 -0.986632 -0.966456 -0.883907 -0.845715 -0.732820 -0.637254 -0.607072 -0.552479 -0.495070 -0.470568 -0.459651 -0.414286 -0.397742 -0.391412 -0.381729 -0.366278 -0.354935 -0.327830 -0.252344 -0.241367 -0.233765 -0.219901 -0.067262 -0.000678 0.041090 0.069383 0.080727 0.087555 0.110308 0.126428 0.138428 0.147704 0.151546 0.181969 0.216791 0.219159 0.236420 0.252131 0.264376 0.273932 0.304495 0.322356 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5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13254 0.85916 0.97774 0.85216 1.11897 1.23719 1.01469 0.28756 0.37237 0.36896 1.13253 0.85919 0.97470 0.84992 1.09960 1.21781 1.06139 0.28831 0.38478 0.39273 1.15911 0.83129 0.82284 0.68461 0.97951 0.94910 1.19747 0.15863 0.09910 0.46734 1.15921 0.83108 0.83420 0.70599 0.96332 1.00128 1.15155 0.03592 0.23263 0.47176 1.17431 0.81435 0.73164 0.63158 0.79017 0.90187 0.94370 0.04635 0.14676 0.20266 1.17423 0.81424 0.72841 0.63165 0.91221 0.85736 0.92740 0.11540 0.09406 0.20062 1.17460 0.81416 0.79679 0.23873 0.83424 0.90556 0.72348 0.05525 0.12200 0.15896 1.17449 0.81450 0.79546 0.12457 0.85426 0.86290 0.77973 0.09467 0.13936 0.16015 0.51230 0.24975 0.51368 0.25060 0.50656 0.24289 0.50575 0.23657 0.48987 0.16928 0.48234 0.15936 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C H H H H H H -0.221350 -0.260966 -0.349007 -0.386931 -0.383386 -0.455570 0.176222 0.199929 0.237950 0.235729 0.250544 0.257682 0.340852 0.358301 0.00000 -2.33870780e-02 1.84341950e+00 6.43221494e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0594 4.6855 0.1635 4.6887 -61.3141 -41.1436 -45.8176 -1.3092 -0.9379 -0.4518 -11.8890 8.2815 3.6075 -1.3092 -0.9379 -0.4518 -5.7953 -1.2060 0.0032 -4.0394 32.4733 0.0573 1.6828 -1.8984 1.4991 0.9873 -752.8992 -363.4691 -63.2618 -16.0210 4.2858 -10.0548 -5.6837 2.8440 -0.0585 -189.5711 -118.5093 -78.7245 -1.3600 1.2632 1.1146 0 -415.514323 3.963E-9 1.948E-4 -8.8391783,6.1570814,2.6820969,-0.9733489,-0.6972851,-0.3359081 C01 [X(C4H6N2O2)] -0.0233871 1.8434195 0.0643221 @ -0.000102809 -0.000018336 -0.000190895 0.000110716 0.000179317 0.000323963 -0.000065232 0.000222361 0.000084585 -0.000083082 0.000213997 0.000086319 0.000141124 -0.000058994 0.000011348 -0.000168129 0.000125375 -0.000078960 0.000251978 -0.000107009 0.000452129 -0.000079318 -0.000509172 -0.000770424 -0.000001395 0.000060413 0.000110402 -0.000113365 0.000006478 -0.000008336 0.000046321 -0.000034994 0.000011797 0.000070865 -0.000013811 -0.000100141 -0.000044023 0.000032527 0.000046767 0.000036351 -0.000098152 0.000021445 108.05499999999999 AuxInfo=1/0/N:6,5,7,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCCC3C3HHHHHH/rB:;;;s3;s5;s1s4s6;s2s3s4;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000000649 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.05499999999999 0 1 AuxInfo=1/0/N:6,5,7,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCCC3C3HHHHHH/rB:;;;s3;s5;s1s4s6;s2s3s4;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10078.inp" -scrdir="/scratch/" chk=000000649-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000769 0.000195 0.006952 0.002536 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.195093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 371.0009957469 92 216 92 30 30 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:6,5,7,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCCC3C3HHHHHH/rB:;;;s3;s5;s1s4s6;s2s3s4;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;; 0.000000 4.659548 0.000000 4.120855 2.343554 0.000000 2.325662 2.343765 2.360329 0.000000 3.694588 3.680743 1.475040 2.779547 0.000000 2.467420 4.160731 2.466691 2.465164 1.541315 0.000000 1.258912 3.657220 2.864801 1.405620 2.544661 1.528659 0.000000 3.669275 1.261803 1.382837 1.428335 2.509360 2.913354 2.541069 0.000000 3.898491 4.074700 2.135920 3.117300 1.109659 2.183239 2.896134 2.968313 0.000000 4.586426 4.447493 2.107292 3.808336 1.103182 2.182289 3.490422 3.378389 1.787137 0.000000 2.628207 5.189154 3.425829 3.335184 2.194696 1.101637 2.142672 3.930697 2.468645 2.601262 0.000000 2.953936 4.410110 2.807081 2.957771 2.185402 1.106975 2.142316 3.268162 3.094668 2.461214 1.783494 0.000000 5.138904 2.542287 1.020027 3.276463 2.177936 3.380549 3.882764 2.040519 2.729632 2.408184 4.289403 3.595058 0.000000 2.539728 2.518225 3.267612 1.024901 3.792123 3.401055 2.085447 2.079331 4.032164 4.830387 4.183046 3.839001 4.093692 0.000000 C4H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:6,5,7,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCCC3C3HHHHHH/rB:;;;s3;s5;s1s4s6;s2s3s4;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;; 3.3957643 1.8801493 1.2514729 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 9502 LenC2= 1784 LenP2D= 6867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.13D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -415.279711905277 -415.013714996870 0.265996908407 -415.340391515581 -0.326676518711 -415.510759976532 -0.170368460951 -415.511071988708 -0.000312012176 -415.513957652728 -0.002885664020 -415.514278095741 -0.000320443013 -415.514334666427 -0.000056570687 -415.514338219721 -0.000003553293 -415.514322858373 0.000015361348 -415.514322801324 0.000000057049 -415.514322971756 -0.000000170432 -415.514322974206 -0.000000002450 -415.514322987663 -0.000000013457 -415.514322987894 -0.000000000232 -415.514322987893 0.000000000001 -415.514322987904 -0.000000000010 -415.514322988 17 4.136911601483e+02 -1.714219999429e+03 5.140135205460e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113901. IVT= 45778 IEndB= 45778 NGot= 2818572288 MDV= 2809373730 LenX= 2809373730 LenY= 2809364825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10104039. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.13D-15 2.22D-09 XBig12= 1.49D+02 9.06D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.13D-15 2.22D-09 XBig12= 8.04D+01 1.72D+00. 42 vectors produced by pass 2 Test12= 4.13D-15 2.22D-09 XBig12= 3.02D-01 7.47D-02. 42 vectors produced by pass 3 Test12= 4.13D-15 2.22D-09 XBig12= 1.67D-04 1.69D-03. 27 vectors produced by pass 4 Test12= 4.13D-15 2.22D-09 XBig12= 3.38D-08 2.27D-05. 4 vectors produced by pass 5 Test12= 4.13D-15 2.22D-09 XBig12= 2.36D-12 1.82D-07. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 199 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.805 -1.952 65.445 1.069 0.707 36.797 159.686 -6.534 113.220 5.379 2.316 56.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT193.600S 2017-04-13T03:55:42.000+02:00 -18.76093 -18.74957 -14.05386 -14.04600 -10.04763 -10.02998 -9.97136 -9.93572 -0.98663 -0.96646 -0.88391 -0.84572 -0.73282 -0.63725 -0.60707 -0.55248 -0.49507 -0.47057 -0.45965 -0.41429 -0.39774 -0.39141 -0.38173 -0.36628 -0.35494 -0.32783 -0.25234 -0.24137 -0.23376 -0.21990 -0.06726 -0.00068 0.04109 0.06938 0.08073 0.08756 0.11031 0.12643 0.13843 0.14771 0.15155 0.18197 0.21679 0.21916 0.23642 0.25213 0.26438 0.27393 0.30450 0.32236 0.33839 0.34230 0.35019 0.37962 0.39533 0.43527 0.46200 0.47898 0.52394 0.56301 0.58117 0.60898 0.67378 0.68560 0.72103 0.75701 0.76723 0.78451 0.81442 0.83179 0.87271 0.88178 0.90254 0.91547 0.98690 1.03072 1.08091 1.12655 1.13788 1.24733 1.32897 1.37730 1.62199 1.65182 22.31601 22.40322 22.51355 22.60283 31.42171 31.44989 41.52259 41.53247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C H H H H H H -0.221351 -0.260964 -0.349012 -0.386936 -0.383381 -0.455566 0.176226 0.199931 0.237949 0.235728 0.250543 0.257682 0.340852 0.358300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N N C C C C -0.221351 -0.260964 -0.008160 -0.028636 0.090296 0.052658 0.176226 0.199931 0.00000 2.75362716e-02 1.84345837e+00 -6.14944821e-02 7.88049976e+01 -1.95186215e+00 6.54447175e+01 1.06859028e+00 7.07289674e-01 3.67974744e+01 -13.4911 -12.2522 -2.8084 -0.0015 -0.0014 -0.0012 124.7019 151.7980 231.5706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 124.7010 151.7954 231.5664 358.5738 436.6322 476.4873 512.6734 551.2779 568.9956 671.7713 700.2561 757.4261 785.3510 917.4646 931.8714 985.1759 1059.0674 1117.4125 1184.4972 1220.0440 1285.4829 1317.6016 1346.6439 1364.6905 1394.0223 1416.7226 1441.3164 1491.5871 1645.3788 1678.3971 2968.9042 3009.3541 3068.9346 3101.7831 3528.3857 3580.2436 4.1296 5.4357 2.2481 10.1770 3.1939 6.0701 4.9213 1.1969 2.9218 2.6517 4.2124 2.0053 2.2196 3.0243 2.5558 2.4741 1.9878 2.0716 1.5491 1.5132 2.0360 1.3283 2.3260 1.9068 1.8167 1.7840 1.0964 1.1073 8.3717 5.3007 1.0693 1.0650 1.0955 1.0970 1.0768 1.0778 0.0378 0.0738 0.0710 0.7710 0.3588 0.8120 0.7621 0.2143 0.5573 0.7051 1.2170 0.6778 0.8066 1.4999 1.3076 1.4148 1.3136 1.5240 1.2806 1.3271 1.9823 1.3587 2.4852 2.0923 2.0800 2.1097 1.3419 1.4515 13.3536 8.7978 5.5530 5.6828 6.0789 6.2185 7.8987 8.1398 2.7517 0.9480 2.2663 21.4222 15.4469 5.2646 11.6392 103.1543 12.4875 21.0021 0.8928 127.2635 42.2387 7.3343 2.4214 4.8371 1.9806 62.0616 68.3615 23.2913 115.0780 10.6167 124.3776 4.3089 80.6108 64.4564 15.6604 21.4306 275.8744 507.9756 53.9061 9.8492 24.9361 8.9529 50.7423 46.5430 8 8 7 7 6 6 6 6 1 1 1 1 1 1 0.02 -0.07 0.26 -0.02 -0.03 -0.05 0.00 0.00 0.24 0.00 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